5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid

C19H17NO4S2 — CID 67299196

IUPAC5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1ccc(-c2cc(N(c3ccccc3C)S(=O)O)c(C(=O)O)s2)cc1
InChIInChI=1S/C19H17NO4S2/c1-12-7-9-14(10-8-12)17-11-16(18(25-17)19(21)22)20(26(23)24)15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H,21,22)(H,23,24)
InChIKeyRPSILBSERVYQIT-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.00
Rot. Bonds5

About 5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid

5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (PubChem CID 67299196) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
PubChem CID67299196
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1ccc(-c2cc(N(c3ccccc3C)S(=O)O)c(C(=O)O)s2)cc1
InChIInChI=1S/C19H17NO4S2/c1-12-7-9-14(10-8-12)17-11-16(18(25-17)19(21)22)20(26(23)24)15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H,21,22)(H,23,24)
InChIKeyRPSILBSERVYQIT-UHFFFAOYSA-N
XLogP5.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298985
3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 67298970
5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298973
5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299367
5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298982
5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299390
5-(2,5-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415112
5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67298972
5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415776
2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
CID 67299149
2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67299037
2-(2-hydroxyphenyl)-4-(2-methyl-N-sulfinoanilino)thiophene
CID 91803018

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (CID 67299196) is 5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is Cc1ccc(-c2cc(N(c3ccccc3C)S(=O)O)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The InChIKey is RPSILBSERVYQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-12-7-9-14(10-8-12)17-11-16(18(25-17)19(21)22)20(26(23)24)15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is sourced from PubChem (CID 67299196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).